ChemSpider 2D Image | (9xi,11beta,16alpha)-9-Fluoro-11,16,17-trihydroxy-3,20-dioxopregna-1,4-dien-21-yl salicylate | C28H31FO8

(9ξ,11β,16α)-9-Fluoro-11,16,17-trihydroxy-3,20-dioxopregna-1,4-dien-21-yl salicylate

  • Molecular FormulaC28H31FO8
  • Average mass514.539 Da
  • Monoisotopic mass514.200317 Da
  • ChemSpider ID166511
  • defined stereocentres - 7 of 8 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(9ξ,11β,16α)-9-Fluor-11,16,17-trihydroxy-3,20-dioxopregna-1,4-dien-21-ylsalicylat [German] [ACD/IUPAC Name]
(9ξ,11β,16α)-9-Fluoro-11,16,17-trihydroxy-3,20-dioxopregna-1,4-dien-21-yl salicylate [ACD/IUPAC Name]
Benzoic acid, 2-hydroxy-, (9ξ,11β,16α)-9-fluoro-11,16,17-trihydroxy-3,20-dioxopregna-1,4-dien-21-yl ester [ACD/Index Name]
Salicylate de (9ξ,11β,16α)-9-fluoro-11,16,17-trihydroxy-3,20-dioxoprégna-1,4-dién-21-yle [French] [ACD/IUPAC Name]
65849-38-9 [RN]
Cortobenzolone
Pregna-1,4-diene-3,20-dione, 9-fluoro-11,16,17-trihydroxy-21-((2-hydroxybenzoyl)oxy)-, (11β,16α)-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 696.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.2±3.0 kJ/mol
Flash Point: 375.2±31.5 °C
Index of Refraction: 1.644
Molar Refractivity: 128.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 125.10
ACD/KOC (pH 5.5): 1102.25
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 93.56
ACD/KOC (pH 7.4): 824.42
Polar Surface Area: 141 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 70.6±5.0 dyne/cm
Molar Volume: 354.3±5.0 cm3

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